258 citations · 1.4k across the 31 of their papers we have counts for
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On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
Fabien Tran, Jan Doumont, Peter Blaha +3
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the g…
Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
Fabien Tran, Jan Doumont, Leila Kalantari +3
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or…
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
Fabien Tran, Leila Kalantari, Boubacar Traoré +2
The nonlocal van der Waals (NL-vdW) functionals [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] are being applied more and more frequently in solid-state physics, since they have…
Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides
Jan Doumont, Fabien Tran, Peter Blaha
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal ca…